N,N-diethyl-5-methyl-2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide

C27H25N5O4S — CID 3414029

IUPACN,N-diethyl-5-methyl-2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)c1sc2c(c1C)c(=O)n(-c1ccccc1)c(=O)n2Cc1cc(=O)n2ccccc2n1
InChIInChI=1S/C27H25N5O4S/c1-4-29(5-2)25(35)23-17(3)22-24(34)32(19-11-7-6-8-12-19)27(36)31(26(22)37-23)16-18-15-21(33)30-14-10-9-13-20(30)28-18/h6-15H,4-5,16H2,1-3H3
InChIKeyOJTMIEDWLOXKFG-UHFFFAOYSA-N
MW515.60 g/mol
LogP3.06
Rot. Bonds6

About N,N-diethyl-5-methyl-2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide

N,N-diethyl-5-methyl-2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 3414029) has the molecular formula C27H25N5O4S and a molecular weight of 515.60 g/mol. Its IUPAC name is N,N-diethyl-5-methyl-2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-5-methyl-2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID3414029
Molecular FormulaC27H25N5O4S
Molecular Weight515.60 g/mol
Exact Mass515.16
IUPAC NameN,N-diethyl-5-methyl-2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)c1sc2c(c1C)c(=O)n(-c1ccccc1)c(=O)n2Cc1cc(=O)n2ccccc2n1
InChIInChI=1S/C27H25N5O4S/c1-4-29(5-2)25(35)23-17(3)22-24(34)32(19-11-7-6-8-12-19)27(36)31(26(22)37-23)16-18-15-21(33)30-14-10-9-13-20(30)28-18/h6-15H,4-5,16H2,1-3H3
InChIKeyOJTMIEDWLOXKFG-UHFFFAOYSA-N
XLogP3.06
TPSA98.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N,N-diethyl-5-methyl-2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5-methyl-2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N,N-diethyl-5-methyl-2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide (CID 3414029) is N,N-diethyl-5-methyl-2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N,N-diethyl-5-methyl-2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N,N-diethyl-5-methyl-2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide is CCN(CC)C(=O)c1sc2c(c1C)c(=O)n(-c1ccccc1)c(=O)n2Cc1cc(=O)n2ccccc2n1.
What is the InChIKey of N,N-diethyl-5-methyl-2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is OJTMIEDWLOXKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4S/c1-4-29(5-2)25(35)23-17(3)22-24(34)32(19-11-7-6-8-12-19)27(36)31(26(22)37-23)16-18-15-21(33)30-14-10-9-13-20(30)28-18/h6-15H,4-5,16H2,1-3H3.
What are the key properties of N,N-diethyl-5-methyl-2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide?
N,N-diethyl-5-methyl-2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 515.60 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-methyl-2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 3414029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).